CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7421 (3296)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey WWMCCCSLQVOFKE-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.6601

PSA 58.2

MR 84.9009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.50362

PM7_Total_Energy_ev -3294.74472

PM7_Electronic_Energy_ev -22959.20576

PM7_Dipole_Debye 4.2921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 320.72

PM7_COSMO_Volue_cubic_ang 349.56

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.6718292380243236

OPENEYE_Name 4-acetamido-~{N}-(2,6-dimethylphenyl)benzamide

SMILES c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C

InChI 1/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)/f/h18-19H

InChI_3D 1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)

AuxInfo 1/1/N:15,16,17,1,4,5,2,3,6,7,9,10,14,8,11,12,13,19,18,21,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;s14;s12s13;s11s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;1.7335,5.7579,0;-.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7631,0;-.0015,6.7631,0;.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2708,0;0,2.0104,0;.866,4.2604,0;1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7321,9.7708,0;0,3.7604,0;.866,8.2708,0;1.7321,3.7604,0;2.5981,8.2708,0;0,-.5,0;2.1662,5.5073,0;-.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,7.0118,0;-.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.2321,9.7708,0;1.2321,9.7708,0;1.7321,10.2708,0;-.433,4.0104,0;.433,8.5208,0;

Duplicates ChEBI7421

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	WWMCCCSLQVOFKE-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.6601
PSA	58.2
MR	84.9009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.50362
PM7_Total_Energy_ev	-3294.74472
PM7_Electronic_Energy_ev	-22959.20576
PM7_Dipole_Debye	4.2921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	320.72
PM7_COSMO_Volue_cubic_ang	349.56
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.6718292380243236
OPENEYE_Name	4-acetamido-~{N}-(2,6-dimethylphenyl)benzamide
SMILES	c1cc(c(c(c1)C)NC(=O)c2ccc(cc2)NC(=O)C)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C
InChI	1/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)/f/h18-19H
InChI_3D	1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)
AuxInfo	1/1/N:15,16,17,1,4,5,2,3,6,7,9,10,14,8,11,12,13,19,18,21,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;s6d7;d9s10;s8;;s9;s10;s14;s12s13;s11s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;1.7335,5.7579,0;-.0015,5.7579,0;-.8675,.4975,0;.8675,.4975,0;1.7335,6.7631,0;-.0015,6.7631,0;.866,5.2604,0;-.8675,1.5027,0;.8675,1.5027,0;.866,7.2708,0;0,2.0104,0;.866,4.2604,0;1.7321,8.7708,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7321,9.7708,0;0,3.7604,0;.866,8.2708,0;1.7321,3.7604,0;2.5981,8.2708,0;0,-.5,0;2.1662,5.5073,0;-.4341,5.5073,0;-1.3001,.2469,0;1.3001,.2469,0;2.1673,7.0118,0;-.4352,7.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.2321,9.7708,0;1.2321,9.7708,0;1.7321,10.2708,0;-.433,4.0104,0;.433,8.5208,0;
Duplicates	ChEBI7421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7421.sdf